GENERAL INFO

Title: 000018244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1211.94146101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0377 1.1589 0.1811 1.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6825 -162.8989 -161.5358 4.7698 3.3747 -5.3493

JOB |

Energies

Energy Value Units
SCF Done: -1211.94143005 Eh
Zero-point correction 0.495913 Eh
Thermal correction to Energy 0.524684 Eh
Thermal correction to Enthalpy 0.525628 Eh
Thermal correction to Gibbs Free Energy 0.429752 Eh
Sum of electronic and zero-point Energies -1211.445517 Eh
Sum of electronic and thermal Energies -1211.416746 Eh
Sum of electronic and thermal Enthalpies -1211.415802 Eh
Sum of electronic and thermal Free Energies -1211.511678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3158 -0.7586 0.3831 1.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6939 -161.6562 -163.7169 0.1417 -2.2937 6.0889

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